C92H102O8 | MD Topology | NMR | X-Ray

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Molecule Information
Molecule Typeheteromolecule
Residue Name (RNME)JDZZ
FormulaC92H102O8
IUPAC InChI Key
SAHYKBJTDGGTGQ-UHFFFAOYSA-N
IUPAC InChI
InChI=1S/C92H108O8/c1-5-7-9-11-13-15-17-19-21-23-27-61-53-73-69-29-25-31-71-77-57-65(63-33-37-67(38-34-63)99-51-49-97-47-45-95-43-41-93-3)59-79-80-60-66(64-35-39-68(40-36-64)100-52-50-98-48-46-96-44-42-94-4)58-78-72-32-26-30-70-74-54-62(28-24-22-20-18-16-14-12-10-8-6-2)56-76-75(55-61)83(73)89-87(81(69)71)91(85(77)79)92(86(78)80)88(82(70)72)90(89)84(74)76/h25-26,29-40,53-57,59-60,80-84H,5-24,27-28,41-52,58H2,1-4H3
IUPAC Name
Common Name
Canonical SMILES (Daylight)
CCCCCCCCCCCCc1cc2c3cccc4c3c3c5c2c(c1)c1cc(CCCCCCCCCCCC)cc2c1c5c1c5c3c3c4cc(cc3c3c5c(c4c1c2ccc4)cc(c3)c1ccc(cc1)OCCOCCOCCOC)c1ccc(cc1)OCCOCCOCCOC
Number of atoms202
Net Charge0
Forcefieldmultiple
Molecule ID151365
Visibility Public
Molecule Tags

Format

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NMR Parameters

1H NMR Spectrum

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Fragment-Based Charges

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Processing Information

QM Processing Stage

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Processing Stage Template Semi-Empirical QM (QM0) DFT QM (QM1) DFT Hessian QM (QM2)
Calculation None Energy Minization Energy Minization Hessian
Level of Theory None Semi-Empirical / SCF DFT (B3LYP/6-31G*) DFT (B3LYP/6-31G*)
Default Size Limit (Atoms) 2000 500 50 40
Content of MD Topology
Charges Derived From None MOPAC Merz-Singh-Kollman Merz-Singh-Kollman
Geometry  User Provided Optimized Optimized Optimized
Non-Bonded Interactions Bonds Rule Based:

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 Hessian Based:

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Data

Current Processing StateCompleted
Total Processing Time1:40:37 (hh:mm:ss)

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